#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:30:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179634 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509854.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4509854
loop_
_publ_author_name
'Cortijo, Miguel'
'Herrero, Santiago'
'Jiménez-Aparicio, Reyes'
'Perles, Josefina'
'Priego, José L.'
'Torroba, Javier'
_publ_section_title
;
 Tuning of Adsorption and Magnetic Properties in a Series of
 Self-Templated Isostructural Ni(II) Metal−Organic Frameworks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              716
_journal_paper_doi               10.1021/cg401590w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C39 H31 N5 Ni4 O16'
_chemical_formula_weight         1060.53
_chemical_name_common            JMC180ver
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.1740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2430(6)
_cell_length_b                   18.2511(8)
_cell_length_c                   21.8973(10)
_cell_measurement_temperature    296.(2)
_cell_volume                     5131.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40059
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.506
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9389
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1266P)²+22.7044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                7309
_reflns_number_total             9389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401590w_si_002.cif
_cod_data_source_block           3
_cod_database_code               4509854
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.7805(4) 0.8554(3) 0.1949(2) 0.0196(11) Uani d . 1
C C2 0.7196(5) 0.9195(3) 0.2107(3) 0.0256(13) Uani d . 1
C C3 0.7636(5) 0.9719(4) 0.2539(3) 0.0352(16) Uani d . 1
H H3 0.8345 0.9703 0.2731 0.042 Uiso calc R 1
C C4 0.7972(5) 0.5270(4) 0.2312(3) 0.0337(15) Uani d . 1
H H4 0.766 0.5615 0.2013 0.04 Uiso calc R 1
C C5 0.9404(5) 0.4849(4) 0.3030(3) 0.0447(19) Uani d . 1
H H5 1.0099 0.4903 0.3243 0.054 Uiso calc R 1
C C6 0.6153(5) 0.9276(4) 0.1808(4) 0.0442(19) Uani d . 1
H H6 0.583 0.8945 0.1499 0.053 Uiso calc R 1
C C7 1.3191(5) 0.6949(4) 0.1831(3) 0.0363(15) Uani d . 1
C C8 0.4287(5) 0.6872(4) 0.1737(3) 0.0372(16) Uani d . 1
C C9 0.4450(6) 0.6636(7) 0.1183(4) 0.078(3) Uani d . 1
H H9 0.3887 0.6512 0.0853 0.093 Uiso calc R 1
C C10 0.5466(7) 0.6580(7) 0.1109(5) 0.079(3) Uani d . 1
H H10 0.5549 0.6395 0.0728 0.095 Uiso calc R 1
C C11 0.6118(6) 0.6973(6) 0.2075(4) 0.065(3) Uani d . 1
H H11 0.669 0.7097 0.24 0.078 Uiso calc R 1
C C12 0.5150(6) 0.7021(6) 0.2204(4) 0.066(3) Uani d . 1
H H12 0.5088 0.7153 0.2604 0.08 Uiso calc R 1
C C13 1.0470(4) 0.7118(3) 0.3427(2) 0.0193(11) Uani d . 1
C C14 1.0928(5) 0.7270(3) 0.4114(3) 0.0260(13) Uani d . 1
C C15 1.1106(7) 0.7983(4) 0.4316(3) 0.050(2) Uani d . 1
H H15 1.091 0.8368 0.4033 0.06 Uiso calc R 1
C C16 1.1576(7) 0.8124(4) 0.4938(3) 0.053(2) Uani d . 1
H H16 1.168 0.8611 0.5065 0.064 Uiso calc R 1
C C17 0.6683(6) 0.8083(4) 0.0173(3) 0.0365(16) Uani d . 1
H H17 0.6863 0.8457 0.0468 0.044 Uiso calc R 1
C C18 1.1216(6) 0.6727(4) 0.4557(3) 0.0383(17) Uani d . 1
H H18 1.1099 0.6238 0.4444 0.046 Uiso calc R 1
C C19 1.1813(5) 0.5295(3) 0.2263(3) 0.0268(13) Uani d . 1
C C20 1.2630(5) 0.4709(3) 0.2483(3) 0.0273(13) Uani d . 1
C C21 1.2546(5) 0.4168(4) 0.2917(3) 0.0335(15) Uani d . 1
H H21 1.1992 0.4172 0.3108 0.04 Uiso calc R 1
C C22 1.1701(5) 0.8624(3) 0.1941(3) 0.0292(13) Uani d . 1
H H22 1.1768 0.8263 0.1653 0.035 Uiso calc R 1
C C23 1.0804(5) 0.9112(3) 0.2613(3) 0.0329(15) Uani d . 1
H H23 1.0245 0.9095 0.28 0.039 Uiso calc R 1
C C24 1.3485(5) 0.4676(4) 0.2223(3) 0.0346(15) Uani d . 1
H H24 1.3579 0.5032 0.1938 0.042 Uiso calc R 1
C C25 0.8797(4) 0.5737(3) 0.0979(2) 0.0191(11) Uani d . 1
C C26 0.8759(4) 0.5128(3) 0.0499(3) 0.0236(12) Uani d . 1
C C27 0.7965(6) 0.5096(5) -0.0045(3) 0.049(2) Uani d . 1
H H27 0.7402 0.5414 -0.0099 0.059 Uiso calc R 1
C C28 1.1989(5) 0.5405(4) 0.0503(3) 0.0461(19) Uani d . 1
H H28 1.2523 0.541 0.0869 0.055 Uiso calc R 1
C C29 1.0503(5) 0.5905(4) -0.0104(3) 0.0330(14) Uani d . 1
H H29 0.9998 0.627 -0.0169 0.04 Uiso calc R 1
C C30 0.9517(5) 0.4596(3) 0.0586(3) 0.0334(15) Uani d . 1
H H30 1.0032 0.4571 0.096 0.04 Uiso calc R 1
C C31 0.9546(4) 0.7657(3) 0.0680(3) 0.0217(12) Uani d . 1
N N1 0.8990(4) 0.5331(3) 0.2578(2) 0.0262(11) Uani d . 1
N N2 0.6314(4) 0.6769(3) 0.1533(3) 0.0359(13) Uani d . 1
N N3 0.6889(4) 0.7395(3) 0.0368(2) 0.0271(11) Uani d . 1
N N4 1.0881(4) 0.8592(2) 0.2198(2) 0.0222(10) Uani d . 1
N N5 1.1210(4) 0.5887(3) 0.0446(2) 0.0283(11) Uani d . 1
O O1 0.8737(3) 0.68938(18) 0.21158(16) 0.0148(7) Uani d . 1
H H1 0.8404 0.6952 0.2466 0.018 Uiso calc R 1
O O2 1.0815(3) 0.69219(19) 0.20426(16) 0.0159(7) Uani d . 1
H H2 1.1477 0.6989 0.2356 0.019 Uiso calc R 1
O O3 0.7290(3) 0.8107(2) 0.15589(18) 0.0264(9) Uani d . 1
O O4 0.8745(3) 0.8512(2) 0.22289(18) 0.0236(9) Uani d . 1
O O5 1.3074(4) 0.7019(4) 0.2376(2) 0.0535(15) Uani d . 1
O O6 1.2477(3) 0.6946(3) 0.1324(2) 0.0343(10) Uani d . 1
O O7 1.0268(3) 0.7677(2) 0.30810(18) 0.0267(9) Uani d . 1
O O8 1.0337(3) 0.6464(2) 0.32617(18) 0.0262(9) Uani d . 1
O O9 1.1150(3) 0.5393(2) 0.2570(2) 0.0279(9) Uani d . 1
O O10 1.1872(3) 0.5621(2) 0.1768(2) 0.0333(10) Uani d . 1
O O11 0.7977(3) 0.6097(2) 0.09417(18) 0.0251(9) Uani d . 1
O O12 0.9655(3) 0.5828(2) 0.13729(17) 0.0235(9) Uani d . 1
O O13 0.9096(3) 0.7658(2) 0.11297(17) 0.0217(8) Uani d . 1
O O14 1.0308(3) 0.7260(2) 0.06536(19) 0.0304(10) Uani d . 1
Ni Ni1 0.77179(5) 0.71198(4) 0.12845(3) 0.01690(19) Uani d . 1
Ni Ni2 0.98022(5) 0.77309(3) 0.21179(3) 0.01425(19) Uani d . 1
Ni Ni3 0.99317(5) 0.61343(3) 0.23385(3) 0.01479(19) Uani d . 1
Ni Ni4 1.10604(5) 0.64643(4) 0.12626(3) 0.0200(2) Uani d . 1
C C32 0.9141(5) 0.8181(4) 0.0139(3) 0.0336(14) Uani d U 1
O O16 0.9420(6) 0.9127(3) 0.0880(3) 0.074(2) Uani d . 1
C C33 0.8824(6) 0.7934(5) -0.0487(3) 0.0470(19) Uani d U 1
C C34 0.8466(8) 0.8449(6) -0.0972(4) 0.067(3) Uani d U 1
H H34 0.8288 0.8299 -0.139 0.081 Uiso calc R 1
C C35 0.8383(9) 0.9165(6) -0.0825(5) 0.084(3) Uani d U 1
H H35 0.8111 0.9494 -0.1147 0.101 Uiso calc R 1
C C37 0.9074(7) 0.8927(4) 0.0263(4) 0.052(2) Uani d U 1
C C36 0.8684(9) 0.9422(5) -0.0219(5) 0.082(3) Uani d U 1
H H36 0.8629 0.9917 -0.0133 0.098 Uiso calc R 1
C C38 0.8509(10) 0.6934(7) -0.1215(4) 0.097(4) Uani d . 1
H H38A 0.7804 0.7088 -0.1388 0.145 Uiso calc R 1
H H38B 0.8541 0.6408 -0.1212 0.145 Uiso calc R 1
H H38C 0.8947 0.7124 -0.1468 0.145 Uiso calc R 1
C C39 0.9209(10) 0.9826(5) 0.1068(5) 0.084(3) Uani d . 1
H H39A 0.9481 1.0184 0.0829 0.126 Uiso calc R 1
H H39B 0.9532 0.9888 0.1508 0.126 Uiso calc R 1
H H39C 0.847 0.989 0.0998 0.126 Uiso calc R 1
O O15 0.8858(5) 0.7203(3) -0.0584(2) 0.0632(18) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 C1 O3 . . 127.2(5)
O4 C1 C2 . . 117.3(5)
O3 C1 C2 . . 115.4(5)
C3 C2 C6 . . 117.2(6)
C3 C2 C1 . . 122.6(5)
C6 C2 C1 . . 120.2(5)
C2 C3 C4 . 2_655 119.9(6)
C2 C3 H3 . . 120.0
C4 C3 H3 2_655 . 120.0
N1 C4 C3 . 2_645 123.0(6)
N1 C4 H4 . . 118.5
C3 C4 H4 2_645 . 118.5
N1 C5 C6 . 2_645 122.8(6)
N1 C5 H5 . . 118.6
C6 C5 H5 2_645 . 118.6
C5 C6 C2 2_655 . 119.7(6)
C5 C6 H6 2_655 . 120.1
C2 C6 H6 . . 120.1
O5 C7 O6 . . 126.7(6)
O5 C7 C8 . 1_655 119.0(6)
O6 C7 C8 . 1_655 114.3(6)
C9 C8 C12 . . 116.6(7)
C9 C8 C7 . 1_455 121.1(6)
C12 C8 C7 . 1_455 122.2(7)
C8 C9 C10 . . 119.8(8)
C8 C9 H9 . . 120.1
C10 C9 H9 . . 120.1
N2 C10 C9 . . 125.2(8)
N2 C10 H10 . . 117.4
C9 C10 H10 . . 117.4
N2 C11 C12 . . 126.4(8)
N2 C11 H11 . . 116.8
C12 C11 H11 . . 116.8
C8 C12 C11 . . 119.0(8)
C8 C12 H12 . . 120.5
C11 C12 H12 . . 120.5
O8 C13 O7 . . 127.4(5)
O8 C13 C14 . . 117.4(5)
O7 C13 C14 . . 115.2(5)
C18 C14 C15 . . 117.3(6)
C18 C14 C13 . . 123.2(5)
C15 C14 C13 . . 119.4(5)
C14 C15 C16 . . 119.7(6)
C14 C15 H15 . . 120.1
C16 C15 H15 . . 120.1
N3 C16 C15 4_676 . 123.7(6)
N3 C16 H16 4_676 . 118.1
C15 C16 H16 . . 118.1
N3 C17 C18 . 4_575 123.7(6)
N3 C17 H17 . . 118.1
C18 C17 H17 4_575 . 118.1
C14 C18 C17 . 4_676 119.3(6)
C14 C18 H18 . . 120.4
C17 C18 H18 4_676 . 120.4
O9 C19 O10 . . 127.0(5)
O9 C19 C20 . . 118.3(5)
O10 C19 C20 . . 114.7(5)
C24 C20 C21 . . 117.3(5)
C24 C20 C19 . . 119.4(5)
C21 C20 C19 . . 123.2(6)
C22 C21 C20 2_745 . 119.2(6)
C22 C21 H21 2_745 . 120.4
C20 C21 H21 . . 120.4
N4 C22 C21 . 2_755 123.2(6)
N4 C22 H22 . . 118.4
C21 C22 H22 2_755 . 118.4
N4 C23 C24 . 2_755 123.1(6)
N4 C23 H23 . . 118.4
C24 C23 H23 2_755 . 118.4
C23 C24 C20 2_745 . 119.8(6)
C23 C24 H24 2_745 . 120.1
C20 C24 H24 . . 120.1
O11 C25 O12 . . 126.7(5)
O11 C25 C26 . . 117.1(5)
O12 C25 C26 . . 116.2(5)
C30 C26 C27 . . 117.7(5)
C30 C26 C25 . . 121.4(5)
C27 C26 C25 . . 121.0(5)
C28 C27 C26 3_765 . 119.9(6)
C28 C27 H27 3_765 . 120.0
C26 C27 H27 . . 120.0
N5 C28 C27 . 3_765 122.7(6)
N5 C28 H28 . . 118.6
C27 C28 H28 3_765 . 118.6
N5 C29 C30 . 3_765 123.2(6)
N5 C29 H29 . . 118.4
C30 C29 H29 3_765 . 118.4
C26 C30 C29 . 3_765 118.8(6)
C26 C30 H30 . . 120.6
C29 C30 H30 3_765 . 120.6
O14 C31 O13 . . 124.8(5)
O14 C31 C32 . . 117.7(5)
O13 C31 C32 . . 117.5(5)
C4 N1 C5 . . 117.1(5)
C4 N1 Ni3 . . 123.6(4)
C5 N1 Ni3 . . 119.3(4)
C10 N2 C11 . . 112.7(7)
C10 N2 Ni1 . . 122.5(6)
C11 N2 Ni1 . . 120.7(5)
C16 N3 C17 4_575 . 116.1(5)
C16 N3 Ni1 4_575 . 120.4(4)
C17 N3 Ni1 . . 123.4(4)
C23 N4 C22 . . 117.4(5)
C23 N4 Ni2 . . 115.2(4)
C22 N4 Ni2 . . 126.9(4)
C29 N5 C28 . . 117.1(5)
C29 N5 Ni4 . . 124.0(4)
C28 N5 Ni4 . . 118.4(4)
Ni1 O1 Ni3 . . 130.60(18)
Ni1 O1 Ni2 . . 98.91(15)
Ni3 O1 Ni2 . . 90.73(14)
Ni1 O1 H1 . . 110.7
Ni3 O1 H1 . . 110.7
Ni2 O1 H1 . . 110.7
Ni4 O2 Ni2 . . 128.53(18)
Ni4 O2 Ni3 . . 101.61(15)
Ni2 O2 Ni3 . . 92.55(15)
Ni4 O2 H2 . . 110.3
Ni2 O2 H2 . . 110.3
Ni3 O2 H2 . . 110.3
C1 O3 Ni1 . . 129.5(4)
C1 O4 Ni2 . . 127.6(3)
C7 O6 Ni4 . . 122.2(4)
C13 O7 Ni2 . . 128.6(4)
C13 O8 Ni3 . . 123.4(4)
C19 O9 Ni3 . . 124.9(4)
C19 O10 Ni4 . . 133.6(4)
C25 O11 Ni1 . . 131.7(4)
C25 O12 Ni3 . . 128.5(4)
C25 O12 Ni4 . . 128.7(4)
Ni3 O12 Ni4 . . 91.46(14)
C31 O13 Ni2 . . 127.8(3)
C31 O13 Ni1 . . 133.8(4)
Ni2 O13 Ni1 . . 92.64(15)
C31 O14 Ni4 . . 130.2(4)
O3 Ni1 O1 . . 95.04(15)
O3 Ni1 O11 . . 173.26(16)
O1 Ni1 O11 . . 90.51(14)
O3 Ni1 N3 . . 87.26(18)
O1 Ni1 N3 . . 170.20(19)
O11 Ni1 N3 . . 87.91(17)
O3 Ni1 N2 . . 82.4(2)
O1 Ni1 N2 . . 97.96(18)
O11 Ni1 N2 . . 93.0(2)
N3 Ni1 N2 . . 91.8(2)
O3 Ni1 O13 . . 87.20(16)
O1 Ni1 O13 . . 80.31(14)
O11 Ni1 O13 . . 97.52(16)
N3 Ni1 O13 . . 90.31(18)
N2 Ni1 O13 . . 169.30(19)
O2 Ni2 O7 . . 90.57(15)
O2 Ni2 O4 . . 176.72(16)
O7 Ni2 O4 . . 87.38(16)
O2 Ni2 O1 . . 85.80(14)
O7 Ni2 O1 . . 90.00(15)
O4 Ni2 O1 . . 91.64(15)
O2 Ni2 N4 . . 95.83(16)
O7 Ni2 N4 . . 85.58(18)
O4 Ni2 N4 . . 86.56(17)
O1 Ni2 N4 . . 175.30(16)
O2 Ni2 O13 . . 90.36(14)
O7 Ni2 O13 . . 169.72(16)
O4 Ni2 O13 . . 91.21(15)
O1 Ni2 O13 . . 79.86(14)
N4 Ni2 O13 . . 104.51(17)
O2 Ni2 Ni3 . . 44.09(10)
O7 Ni2 Ni3 . . 78.06(11)
O4 Ni2 Ni3 . . 132.83(12)
O1 Ni2 Ni3 . . 44.52(9)
N4 Ni2 Ni3 . . 135.51(13)
O13 Ni2 Ni3 . . 95.59(11)
O8 Ni3 O2 . . 94.24(15)
O8 Ni3 O1 . . 92.06(15)
O2 Ni3 O1 . . 85.33(14)
O8 Ni3 O9 . . 87.17(17)
O2 Ni3 O9 . . 93.70(15)
O1 Ni3 O9 . . 178.72(16)
O8 Ni3 N1 . . 89.24(19)
O2 Ni3 N1 . . 176.36(17)
O1 Ni3 N1 . . 93.48(17)
O9 Ni3 N1 . . 87.53(18)
O8 Ni3 O12 . . 174.46(16)
O2 Ni3 O12 . . 80.99(15)
O1 Ni3 O12 . . 90.37(14)
O9 Ni3 O12 . . 90.31(16)
N1 Ni3 O12 . . 95.59(18)
O8 Ni3 Ni2 . . 82.09(11)
O2 Ni3 Ni2 . . 43.36(10)
O1 Ni3 Ni2 . . 44.76(10)
O9 Ni3 Ni2 . . 134.07(12)
N1 Ni3 Ni2 . . 136.46(14)
O12 Ni3 Ni2 . . 96.19(11)
O2 Ni4 O10 . . 91.49(16)
O2 Ni4 O6 . . 95.88(16)
O10 Ni4 O6 . . 86.36(19)
O2 Ni4 O14 . . 96.02(15)
O10 Ni4 O14 . . 172.40(17)
O6 Ni4 O14 . . 91.71(18)
O2 Ni4 N5 . . 173.86(18)
O10 Ni4 N5 . . 86.42(19)
O6 Ni4 N5 . . 89.74(19)
O14 Ni4 N5 . . 86.23(19)
O2 Ni4 O12 . . 79.21(14)
O10 Ni4 O12 . . 83.81(16)
O6 Ni4 O12 . . 168.87(16)
O14 Ni4 O12 . . 98.70(16)
N5 Ni4 O12 . . 94.82(17)
C37 C32 C33 . . 118.9(6)
C37 C32 C31 . . 119.5(6)
C33 C32 C31 . . 121.6(6)
C37 O16 C39 . . 119.7(7)
O15 C33 C32 . . 117.1(6)
O15 C33 C34 . . 123.9(7)
C32 C33 C34 . . 119.0(8)
C35 C34 C33 . . 119.7(9)
C35 C34 H34 . . 120.1
C33 C34 H34 . . 120.1
C34 C35 C36 . . 122.6(8)
C34 C35 H35 . . 118.7
C36 C35 H35 . . 118.7
O16 C37 C36 . . 123.3(8)
O16 C37 C32 . . 115.5(6)
C36 C37 C32 . . 121.2(8)
C35 C36 C37 . . 118.5(9)
C35 C36 H36 . . 120.7
C37 C36 H36 . . 120.7
O15 C38 H38A . . 109.5
O15 C38 H38B . . 109.5
H38A C38 H38B . . 109.5
O15 C38 H38C . . 109.5
H38A C38 H38C . . 109.5
H38B C38 H38C . . 109.5
O16 C39 H39A . . 109.5
O16 C39 H39B . . 109.5
H39A C39 H39B . . 109.5
O16 C39 H39C . . 109.5
H39A C39 H39C . . 109.5
H39B C39 H39C . . 109.5
C33 O15 C38 . . 118.3(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O4 . 1.248(7)
C1 O3 . 1.255(7)
C1 C2 . 1.508(7)
C2 C3 . 1.372(8)
C2 C6 . 1.384(8)
C3 C4 2_655 1.377(9)
C3 H3 . 0.93
C4 N1 . 1.335(8)
C4 C3 2_645 1.376(9)
C4 H4 . 0.93
C5 N1 . 1.337(8)
C5 C6 2_645 1.376(9)
C5 H5 . 0.93
C6 C5 2_655 1.376(9)
C6 H6 . 0.93
C7 O5 . 1.245(9)
C7 O6 . 1.271(8)
C7 C8 1_655 1.522(9)
C8 C9 . 1.353(11)
C8 C12 . 1.361(10)
C8 C7 1_455 1.522(9)
C9 C10 . 1.399(12)
C9 H9 . 0.93
C10 N2 . 1.316(10)
C10 H10 . 0.93
C11 N2 . 1.329(10)
C11 C12 . 1.382(11)
C11 H11 . 0.93
C12 H12 . 0.93
C13 O8 . 1.247(7)
C13 O7 . 1.259(7)
C13 C14 . 1.504(7)
C14 C18 . 1.374(8)
C14 C15 . 1.376(9)
C15 C16 . 1.377(9)
C15 H15 . 0.93
C16 N3 4_676 1.329(8)
C16 H16 . 0.93
C17 N3 . 1.334(8)
C17 C18 4_575 1.383(9)
C17 H17 . 0.93
C18 C17 4_676 1.383(9)
C18 H18 . 0.93
C19 O9 . 1.242(7)
C19 O10 . 1.255(7)
C19 C20 . 1.515(8)
C20 C24 . 1.389(9)
C20 C21 . 1.392(9)
C21 C22 2_745 1.388(8)
C21 H21 . 0.93
C22 N4 . 1.341(8)
C22 C21 2_755 1.388(8)
C22 H22 . 0.93
C23 N4 . 1.335(8)
C23 C24 2_755 1.381(8)
C23 H23 . 0.93
C24 C23 2_745 1.381(8)
C24 H24 . 0.93
C25 O11 . 1.255(7)
C25 O12 . 1.258(6)
C25 C26 . 1.521(7)
C26 C30 . 1.375(8)
C26 C27 . 1.383(9)
C27 C28 3_765 1.370(9)
C27 H27 . 0.93
C28 N5 . 1.339(9)
C28 C27 3_765 1.370(9)
C28 H28 . 0.93
C29 N5 . 1.332(8)
C29 C30 3_765 1.391(9)
C29 H29 . 0.93
C30 C29 3_765 1.391(9)
C30 H30 . 0.93
C31 O14 . 1.255(7)
C31 O13 . 1.271(7)
C31 C32 . 1.513(8)
N1 Ni3 . 2.074(5)
N2 Ni1 . 2.159(6)
N3 C16 4_575 1.329(8)
N3 Ni1 . 2.098(5)
N4 Ni2 . 2.103(5)
N5 Ni4 . 2.127(5)
O1 Ni1 . 2.026(3)
O1 Ni3 . 2.070(3)
O1 Ni2 . 2.078(3)
O1 H1 . 0.98
O2 Ni4 . 1.998(4)
O2 Ni2 . 2.029(4)
O2 Ni3 . 2.056(4)
O2 H2 . 0.98
O3 Ni1 . 2.023(4)
O4 Ni2 . 2.054(4)
O6 Ni4 . 2.046(4)
O7 Ni2 . 2.050(4)
O8 Ni3 . 2.051(4)
O9 Ni3 . 2.072(4)
O10 Ni4 . 2.042(4)
O11 Ni1 . 2.072(4)
O12 Ni3 . 2.130(4)
O12 Ni4 . 2.256(4)
O13 Ni2 . 2.141(4)
O13 Ni1 . 2.171(4)
O14 Ni4 . 2.056(4)
Ni2 Ni3 . 2.9517(9)
C32 C37 . 1.395(10)
C32 C33 . 1.407(10)
O16 C37 . 1.367(10)
O16 C39 . 1.390(11)
C33 O15 . 1.353(10)
C33 C34 . 1.410(10)
C34 C35 . 1.356(15)
C34 H34 . 0.93
C35 C36 . 1.370(15)
C35 H35 . 0.93
C37 C36 . 1.390(11)
C36 H36 . 0.93
C38 O15 . 1.432(10)
C38 H38A . 0.96
C38 H38B . 0.96
C38 H38C . 0.96
C39 H39A . 0.96
C39 H39B . 0.96
C39 H39C . 0.96
